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69226-51-3 | 2,2,2-Trichloroethyl Sulfamate , 98%
CAS No: 69226-51-3 Catalog No: AG003F6V MDL No:MFCD01683146
Product Description
Catalog Number:
AG003F6V
Chemical Name:
2,2,2-Trichloroethyl Sulfamate , 98%
CAS Number:
69226-51-3
Molecular Formula:
C2H4Cl3NO3S
Molecular Weight:
228.4821
MDL Number:
MFCD01683146
IUPAC Name:
2,2,2-trichloroethyl sulfamate
InChI:
InChI=1S/C2H4Cl3NO3S/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)
InChI Key:
VOKONKGVTXWZJI-UHFFFAOYSA-N
SMILES:
ClC(COS(=O)(=O)N)(Cl)Cl
Properties
Complexity:
189
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.898g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.468g/mol
Monoisotopic Mass:
226.898g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| The mechanism of the irreversible inhibition of estrone sulfatase (ES) through the consideration of a range of methane- and amino-sulfonate-based compounds. | Bioorganic & medicinal chemistry letters 20020506 |
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